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Implement dipole moment in GFN-FF #869

Merged
merged 9 commits into from
Sep 20, 2023
Merged

Implement dipole moment in GFN-FF #869

merged 9 commits into from
Sep 20, 2023

Commits on Mar 24, 2023

  1. Add condition for new torsion potential

    @Thomas3R
    Thomas3R committed Mar 24, 2023
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Commits on Jun 30, 2023

  1. Merge branch 'main' of https://github.com/grimme-lab/xtb into main

    @Thomas3R
    Thomas3R committed Jun 30, 2023
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Commits on Aug 24, 2023

  1. Merge branch 'main' of https://github.com/grimme-lab/xtb into main

    @Thomas3R
    Thomas3R committed Aug 24, 2023
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  2. Fix grimme-lab#849: Initialize sTorsl indices

    @Thomas3R
    Thomas3R committed Aug 24, 2023
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Commits on Sep 4, 2023

  1. Merge branch 'main' of https://github.com/grimme-lab/xtb into main

    @Thomas3R
    Thomas3R committed Sep 4, 2023
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Commits on Sep 19, 2023

  1. Merge branch 'main' of https://github.com/grimme-lab/xtb into main

    @Thomas3R
    Thomas3R committed Sep 19, 2023
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  2. Add calculation of dipole moment for GFN-FF

    @Thomas3R
    Thomas3R committed Sep 19, 2023
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Commits on Sep 20, 2023

  1. Merge branch 'grimme-lab:main' into main

    @Thomas3R
    Thomas3R authored Sep 20, 2023
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  2. Merge branch 'main' of https://github.com/Thomas3R/xtb into main

    @Thomas3R
    Thomas3R committed Sep 20, 2023
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